Constraint Class Reference

Constraints for optimization / dynamics. More...

#include <avogadro/core/constraint.h>

Public Types
enum	Type {   None = 0 ,   DistanceConstraint ,   AngleConstraint ,   TorsionConstraint ,   OutOfPlaneConstraint ,   UnknownConstraint }

Public Member Functions
	Constraint (Index a, Index b, Index c=MaxIndex, Index d=MaxIndex, Real value=0.0)
void	set (Index a, Index b, Index c=MaxIndex, Index d=MaxIndex, Real value=0.0)
void	setValue (Real value)
Real	value () const
std::tuple< Index, Index, Index, Index >	atoms () const
Index	aIndex () const
Index	bIndex () const
Index	cIndex () const
Index	dIndex () const
Real	k () const
void	setK (Real k)
Constraint::Type	type () const
void	setType (Constraint::Type type) const

Protected Attributes
Index	m_aIndex = MaxIndex
Index	m_bIndex = MaxIndex
Index	m_cIndex = MaxIndex
Index	m_dIndex = MaxIndex
Real	m_value = 0.0
Real	m_k = 1000.0
Constraint::Type	m_type = None

Detailed Description

Author

Geoffrey R. Hutchison

This class represents a distance, angle, or torsional constraint / restraint during optimization or dynamics. More technically, these are implemented as stiff harmonic oscillators restraining a particular atom set towards the value.

Constructor & Destructor Documentation

Constraint()

Constraint	(	Index	a,
		Index	b,
		Index	c = MaxIndex,
		Index	d = MaxIndex,
		Real	value = 0.0 )

Constructor, results in a zero distance constraint

Parameters

a	Atom index of the first atom of the constraint
b	Atom index of the second atom of the constraint
c	Atom index of the third atom (for angles or torsions) or MaxIndex
d	Atom index of the fourth atom (for torsion constraints) or MaxIndex
value	The value of the constraint, either Angstrom for distance or radians)

Member Function Documentation

set()

void set	(	Index	a,
		Index	b,
		Index	c = MaxIndex,
		Index	d = MaxIndex,
		Real	value = 0.0 )

Set the constraint

Parameters

a	Atom index of the first atom of the constraint
b	Atom index of the second atom of the constraint
c	Atom index of the third atom (for angles or torsions) or MaxIndex
d	Atom index of the fourth atom (for torsion constraints) or MaxIndex
value	The value of the constraint, either Angstrom for distance or radians)

setValue()

void setValue

(

Real

value

)

Set the constraint value (distance, angle, dihedral)

Parameters

value

The value of the constraint, either Angstrom for distance or radians)

value()

Real value

(

)

const

Returns

the constraint value

atoms()

std::tuple< Index, Index, Index, Index > atoms

(

)

const

Returns

the atoms in the constraint as a tuple

aIndex()

Index aIndex

(

)

const

Returns

the atom index from the constraint or MaxIndex

type()

Constraint::Type type

(

)

const

Returns

the type of constraint

setType()

void setType

(

Constraint::Type

type

)

const

Set the type of constraint

Parameters

type	The type of constraint

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The documentation for this class was generated from the following file:

• constraint.h